Gaussian 09 GINC-KIMIK2076 CBGUSER 000231624 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.1072999999998 0 1 AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,10,11,8,9,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:33BrCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10s14;s11s15;s12;s13;s18s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8305.inp" -scrdir="/scratch/" chk=000231624.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231624 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 79 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 2 3 4 7 5 8 6 9 6 10 11 12 13 14 21 15 22 16 23 17 24 18 25 19 26 16 27 17 28 29 30 20 31 20 32 33 2.0067 1.5207 1.5203 1.5056 1.4292 1.3837 1.4278 1.3845 1.4712 1.3861 1.3867 1.4038 1.4048 1.4083 1.0886 1.4075 1.0896 1.4075 1.0872 1.4072 1.0872 1.3978 1.0908 1.3967 1.0909 1.394 1.0892 1.3947 1.0893 1.0895 1.0895 1.3973 1.089 1.3986 1.0891 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 1 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 2 2 12 3 3 14 4 4 15 5 5 16 6 6 17 7 7 18 7 7 19 8 8 16 9 9 17 10 10 14 11 11 15 12 12 20 13 13 20 18 18 19 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 4 7 4 7 7 5 8 8 6 9 9 6 10 10 5 11 11 12 13 13 14 21 21 15 22 22 16 23 23 17 24 24 18 25 25 19 26 26 16 27 27 17 28 28 14 29 29 15 30 30 20 31 31 20 32 32 19 33 33 108.2867 105.9504 109.8024 102.8925 113.1203 116.2117 109.9778 129.3329 120.6886 110.1056 129.0502 120.8335 108.554 120.6084 130.837 108.4631 120.5208 131.0134 119.9887 120.7508 119.2232 118.4311 121.1691 120.3991 118.3522 120.9378 120.7074 118.4178 121.0936 120.4886 118.409 121.0797 120.5108 120.3025 120.4085 119.2875 120.2463 120.644 119.1087 120.9313 119.1632 119.9053 120.8982 119.2073 119.8936 120.9224 119.2241 119.8535 120.9804 119.215 119.8039 120.251 119.7026 120.0463 120.3051 119.74 119.9548 119.6677 120.1953 120.137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 1 1 4 4 7 7 1 1 3 3 7 7 1 1 3 3 4 4 2 2 8 8 2 2 5 5 2 2 9 9 2 2 6 6 3 3 10 10 3 3 6 6 4 4 5 5 2 2 13 13 2 2 12 12 3 3 21 21 4 4 22 22 5 5 23 23 6 6 24 24 7 7 25 25 7 7 26 26 8 8 27 27 9 9 28 28 12 12 31 31 13 13 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 5 8 5 8 5 8 6 9 6 9 6 9 12 13 12 13 12 13 6 10 6 10 14 21 14 21 5 11 5 11 15 22 15 22 4 11 4 11 16 23 16 23 17 24 17 24 18 25 18 25 19 26 19 26 16 27 16 27 17 28 17 28 14 29 14 29 15 30 15 30 20 31 20 31 20 32 20 32 10 29 10 29 11 30 11 30 19 33 19 33 18 33 18 33 112.7255 -67.5773 0.8528 -179.45 -125.3333 54.3639 -114.2795 64.5163 -0.6891 178.1066 123.4826 -57.7216 -138.1039 44.1319 100.8083 -76.9559 -17.917 164.3188 -0.7191 179.5217 179.5532 -0.2059 -179.4696 0.8036 0.1995 -179.5273 0.2943 179.7624 -178.6165 0.8515 -179.5365 -0.108 -0.8535 178.575 0.2639 -179.1288 179.9899 0.5972 0.0769 179.9723 -179.6214 0.2741 -0.2873 179.9721 179.044 -0.6966 -178.5062 1.0459 -0.7079 178.8442 178.4792 -1.8995 0.6981 -179.6806 -0.0729 -179.96 179.6561 -0.231 0.3279 -179.9984 -179.1021 0.5716 0.0499 179.9518 -179.8463 0.0556 -0.2376 -179.9348 179.5046 -0.1926 0.2464 -179.8332 -179.3107 0.6097 -0.2272 179.6586 -179.8543 0.0315 -0.0533 -179.9545 179.833 -0.0683 0.2228 179.9182 -179.4487 0.2467 0.2317 -179.8357 -179.6884 0.2442 -0.2412 179.8261 179.8732 -0.0594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 198 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10585 NPrTT= 54072 LenC2= 9774 LenP2D= 32498. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 2.53D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00578 0.00799 0.01317 0.01470 0.01580 0.01662 0.01699 0.01822 0.02033 0.02043 0.02052 0.02081 0.02082 0.02085 0.02086 0.02093 0.02103 0.02114 0.02119 0.02120 0.02130 0.02137 0.02149 0.02155 0.02172 0.02186 0.02190 0.02246 0.03531 0.07689 0.11397 0.12442 0.14605 0.15634 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16020 0.16074 0.16357 0.21959 0.21999 0.22008 0.22027 0.22565 0.22604 0.23176 0.24194 0.24413 0.24522 0.25039 0.29233 0.29556 0.30760 0.32038 0.34747 0.34849 0.34868 0.34880 0.34891 0.34899 0.34912 0.34920 0.34938 0.34992 0.35024 0.35108 0.35142 0.35425 0.36140 0.37369 0.40284 0.41595 0.41632 0.41795 0.42403 0.43507 0.44715 0.45323 0.45630 0.45848 0.46071 0.46432 0.46861 0.47007 0.47870 0.48621 RFO step: Lambda=-1.60220446D-07. 1 2 0.00087463 0.00000047 0.00000132 0.00000130 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 4.03586 2.88938 2.87627 2.87987 2.69740 2.65338 2.69407 2.65504 2.79158 2.66304 2.66404 2.68535 2.68323 2.67789 2.06824 2.67714 2.06953 2.67547 2.07025 2.67585 2.07031 2.67008 2.06802 2.66474 2.06886 2.67735 2.06997 2.67871 2.06990 2.07056 2.07061 2.66853 2.07060 2.67332 2.07053 2.07042 1.84912 1.82703 1.89567 1.79791 2.01504 2.05983 1.91458 2.25970 2.10866 1.92028 2.25205 2.11067 1.89633 2.10146 2.28523 1.89505 2.10061 2.28748 2.08194 2.12937 2.06798 2.07243 2.11048 2.10025 2.07193 2.10458 2.10648 2.07297 2.11093 2.09927 2.07272 2.11137 2.09909 2.10620 2.08986 2.08707 2.10793 2.08419 2.09024 2.10456 2.08981 2.08882 2.10343 2.09075 2.08898 2.10614 2.09014 2.08689 2.10700 2.09004 2.08614 2.10072 2.08620 2.09627 2.10071 2.08714 2.09530 2.08281 2.10040 2.09995 1.88611 -1.27949 -0.02796 3.08963 -2.29845 0.81913 -1.89683 1.22386 0.03373 -3.12877 2.27666 -0.88584 -2.48905 0.74870 1.72110 -1.32433 -0.41512 2.82263 0.01288 3.13677 -3.10714 0.01675 -3.13304 0.01459 -0.01777 3.12986 -0.02765 3.12360 3.13288 0.00094 -3.12131 -0.00083 -0.00261 3.11786 0.00913 3.13967 -3.11226 0.01828 -0.00366 -3.13914 3.11573 -0.01975 -0.00003 3.14078 -3.12948 0.01133 -3.05025 0.07961 -0.00143 3.12843 3.05160 -0.13377 0.00544 3.10325 0.00618 -3.13583 -3.14141 -0.00023 0.00343 3.13769 -3.11703 0.01724 -0.00787 3.13966 3.12766 -0.00800 0.00086 -3.13840 -3.13997 0.00396 -0.00164 -3.14072 -3.13151 0.01259 -0.00641 3.12744 -3.10407 0.02978 0.00670 -3.14082 -3.13448 0.00118 -0.00259 3.13668 -3.13686 0.00240 0.00074 -3.13428 3.13982 0.00479 0.00325 3.13828 -3.13057 0.00446 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00003 -0.00002 -0.00005 -0.00003 -0.00003 -0.00002 -0.00003 0.00001 0.00004 0.00000 0.00005 0.00000 0.00003 0.00001 0.00004 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00004 -0.00005 0.00001 0.00003 -0.00004 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00005 0.00001 0.00001 0.00003 -0.00005 0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00004 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00004 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00045 0.00010 0.00014 0.00003 0.00007 -0.00002 0.00006 -0.00003 0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00006 0.00000 0.00006 0.00000 0.00007 -0.00001 0.00006 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00005 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00022 0.00023 0.00014 -0.00004 -0.00021 -0.00027 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00003 0.00003 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00008 -0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00030 0.00048 -0.00001 0.00016 0.00051 0.00068 -0.00030 -0.00018 0.00002 0.00014 -0.00047 -0.00035 0.00056 0.00007 0.00031 -0.00017 0.00078 0.00029 0.00000 0.00008 -0.00016 -0.00008 -0.00015 -0.00003 0.00004 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0.00007 -0.00018 -0.00006 -0.00032 -0.00003 0.00005 0.00057 0.00065 -0.00009 -0.00005 -0.00010 -0.00006 0.00008 -0.00008 0.00015 -0.00001 -0.00041 0.00004 -0.00016 0.00029 0.00039 -0.00006 0.00031 -0.00014 -0.00007 0.00001 0.00002 -0.00002 0.00009 -0.00012 0.00004 -0.00017 -0.00009 -0.00013 -0.00011 -0.00005 0.00003 0.00016 -0.00002 0.00019 0.00000 0.00014 0.00002 0.00015 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00018 0.00001 -0.00018 0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 0.00031 0.00022 -0.00024 0.00000 0.00014 -0.00035 -0.00001 0.00012 -0.00010 -0.00002 0.00005 -0.00004 -0.00001 0.00004 -0.00003 0.00003 0.00002 -0.00005 0.00028 -0.00019 -0.00002 0.00008 0.00023 -0.00031 0.00004 0.00020 -0.00024 0.00005 0.00016 -0.00021 0.00004 0.00015 -0.00018 0.00001 -0.00005 0.00004 0.00003 0.00012 -0.00017 0.00000 -0.00025 0.00026 0.00000 -0.00027 0.00026 -0.00006 -0.00022 0.00028 -0.00006 -0.00020 0.00026 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00005 -0.00002 -0.00002 0.00004 0.00006 0.00019 -0.00029 -0.00016 0.00007 0.00020 -0.00013 -0.00026 0.00028 0.00016 0.00022 0.00009 0.00170 0.00082 0.00138 0.00051 0.00157 0.00069 0.00020 0.00005 0.00008 -0.00007 -0.00017 0.00007 -0.00002 0.00021 -0.00018 -0.00014 -0.00007 -0.00003 0.00022 0.00002 0.00008 -0.00011 -0.00001 -0.00006 0.00015 0.00010 0.00008 0.00019 -0.00010 0.00001 -0.00004 -0.00014 0.00002 -0.00009 -0.00043 -0.00033 0.00041 0.00050 0.00048 0.00008 -0.00041 -0.00080 0.00010 0.00015 -0.00013 -0.00008 -0.00008 -0.00017 0.00011 0.00002 0.00000 -0.00002 -0.00011 -0.00013 0.00004 0.00006 0.00015 0.00017 -0.00005 -0.00019 -0.00015 -0.00029 0.00006 0.00008 0.00045 0.00047 -0.00009 -0.00007 -0.00014 -0.00012 0.00002 0.00000 0.00011 0.00009 -0.00031 0.00015 -0.00016 0.00029 0.00030 -0.00015 0.00028 -0.00018 4.03580 2.88938 2.87629 2.87985 2.69749 2.65326 2.69411 2.65487 2.79149 2.66291 2.66393 2.68530 2.68326 2.67804 2.06822 2.67733 2.06953 2.67561 2.07027 2.67600 2.07033 2.67007 2.06804 2.66474 2.06886 2.67717 2.06998 2.67853 2.06991 2.07056 2.07061 2.66855 2.07061 2.67335 2.07053 2.07043 1.84943 1.82726 1.89543 1.79791 2.01518 2.05948 1.91457 2.25982 2.10856 1.92026 2.25210 2.11064 1.89632 2.10149 2.28520 1.89508 2.10063 2.28743 2.08222 2.12918 2.06797 2.07252 2.11071 2.09994 2.07197 2.10478 2.10624 2.07302 2.11109 2.09906 2.07276 2.11151 2.09891 2.10621 2.08981 2.08711 2.10796 2.08431 2.09007 2.10455 2.08955 2.08908 2.10343 2.09049 2.08924 2.10608 2.08992 2.08717 2.10694 2.08984 2.08640 2.10074 2.08618 2.09626 2.10069 2.08712 2.09535 2.08279 2.10038 2.09999 1.88617 -1.27930 -0.02825 3.08946 -2.29838 0.81933 -1.89696 1.22360 0.03402 -3.12861 2.27688 -0.88575 -2.48735 0.74953 1.72248 -1.32383 -0.41355 2.82333 0.01307 3.13682 -3.10706 0.01669 -3.13321 0.01466 -0.01779 3.13007 -0.02783 3.12346 3.13281 0.00092 -3.12109 -0.00081 -0.00253 3.11775 0.00912 3.13961 -3.11211 0.01838 -0.00358 -3.13896 3.11563 -0.01974 -0.00007 3.14064 -3.12947 0.01124 -3.05068 0.07927 -0.00102 3.12893 3.05208 -0.13369 0.00503 3.10244 0.00628 -3.13567 -3.14154 -0.00031 0.00334 3.13752 -3.11692 0.01726 -0.00787 3.13964 3.12755 -0.00813 0.00089 -3.13834 -3.13982 0.00413 -0.00169 -3.14092 -3.13166 0.01230 -0.00636 3.12752 -3.10363 0.03025 0.00661 -3.14089 -3.13462 0.00107 -0.00257 3.13667 -3.13675 0.00249 0.00044 -3.13413 3.13966 0.00509 0.00355 3.13812 -3.13029 0.00428 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000018 0.004621 0.000875 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.509140e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 2 3 4 7 5 8 6 9 6 10 11 12 13 14 21 15 22 16 23 17 24 18 25 19 26 16 27 17 28 29 30 20 31 20 32 33 2.1357 1.529 1.5221 1.524 1.4274 1.4041 1.4256 1.405 1.4772 1.4092 1.4097 1.421 1.4199 1.4171 1.0945 1.4167 1.0951 1.4158 1.0955 1.416 1.0956 1.4129 1.0944 1.4101 1.0948 1.4168 1.0954 1.4175 1.0953 1.0957 1.0957 1.4121 1.0957 1.4147 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 1 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 2 2 12 3 3 14 4 4 15 5 5 16 6 6 17 7 7 18 7 7 19 8 8 16 9 9 17 10 10 14 11 11 15 12 12 20 13 13 20 18 18 19 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 4 7 4 7 7 5 8 8 6 9 9 6 10 10 5 11 11 12 13 13 14 21 21 15 22 22 16 23 23 17 24 24 18 25 25 19 26 26 16 27 27 17 28 28 14 29 29 15 30 30 20 31 31 20 32 32 19 33 33 105.9468 104.6814 108.6141 103.0127 115.4534 118.0195 109.6972 129.4714 120.8174 110.0237 129.0329 120.9327 108.6518 120.4045 130.9339 108.5783 120.3559 131.0629 119.2863 122.0039 118.4868 118.7417 120.9217 120.3357 118.7128 120.5836 120.6924 118.7723 120.9474 120.2793 118.7583 120.9725 120.2693 120.6762 119.7401 119.5803 120.7754 119.4152 119.7621 120.5823 119.7371 119.6806 120.5176 119.7913 119.6897 120.673 119.756 119.5701 120.7224 119.7504 119.527 120.3622 119.5304 120.1073 120.362 119.5846 120.0519 119.3364 120.344 120.3185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 1 1 4 4 7 7 1 1 3 3 7 7 1 1 3 3 4 4 2 2 8 8 2 2 5 5 2 2 9 9 2 2 6 6 3 3 10 10 3 3 6 6 4 4 5 5 2 2 13 13 2 2 12 12 3 3 21 21 4 4 22 22 5 5 23 23 6 6 24 24 7 7 25 25 7 7 26 26 8 8 27 27 9 9 28 28 12 12 31 31 13 13 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 5 8 5 8 5 8 6 9 6 9 6 9 12 13 12 13 12 13 6 10 6 10 14 21 14 21 5 11 5 11 15 22 15 22 4 11 4 11 16 23 16 23 17 24 17 24 18 25 18 25 19 26 19 26 16 27 16 27 17 28 17 28 14 29 14 29 15 30 15 30 20 31 20 31 20 32 20 32 10 29 10 29 11 30 11 30 19 33 19 33 18 33 18 108.0661 -73.3095 -1.602 177.0225 -131.6915 46.9329 -108.6801 70.122 1.9328 -179.265 130.4429 -50.755 -142.6123 42.8976 98.6115 -75.8786 -23.7848 161.725 0.7377 179.7236 -178.0259 0.96 -179.5099 0.8357 -1.0179 179.3277 -1.5841 178.9691 179.5006 0.0539 -178.8377 -0.0475 -0.1498 178.6404 0.5229 179.8897 -178.3193 1.0475 -0.2097 -179.8597 178.5183 -1.1317 -0.0018 179.9536 -179.3063 0.6492 -174.7663 4.561 -0.0818 179.2456 174.844 -7.6645 0.3115 177.803 0.3538 -179.6697 -179.9898 -0.0133 0.1963 179.7766 -178.5925 0.9878 -0.4509 179.8895 179.2014 -0.4581 0.049 -179.8173 -179.9068 0.2269 -0.0937 -179.9502 -179.4222 0.7213 -0.3675 179.1891 -177.8504 1.7062 0.3841 -179.9558 -179.5924 0.0678 -0.1484 179.7183 -179.7291 0.1376 0.0426 -179.5811 179.8983 0.2746 0.1861 179.81 -179.3684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.1072999999998 AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,10,11,8,9,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:33BrCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10s14;s11s15;s12;s13;s18s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.006740 0.000000 2.873055 1.520670 0.000000 2.831107 1.520317 2.378124 0.000000 3.791331 2.416595 1.429152 2.352358 0.000000 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3.326650 0.000000 4.246570 2.541746 3.496733 2.983748 4.218371 3.971469 1.421028 4.245298 3.323755 5.414855 4.984924 0.000000 3.275125 2.575304 3.339269 3.908564 4.646457 4.914630 1.419904 3.470716 4.577262 5.746932 6.231035 2.441348 0.000000 4.830049 3.901031 2.427590 4.751448 2.816923 4.273276 4.579716 1.417078 6.154753 2.461369 5.414542 5.431128 4.840450 0.000000 4.748282 3.891754 4.753645 2.427642 4.274605 2.818480 4.640720 6.155692 1.416684 5.414682 2.462773 4.476662 5.964320 6.990891 0.000000 5.387748 4.325458 2.813121 4.737933 2.431267 3.861261 5.250097 2.461370 6.109606 1.415797 4.719884 5.924725 5.815741 1.416791 6.679251 0.000000 5.322811 4.318089 4.740514 2.811507 3.862476 2.431718 5.297279 6.110390 2.460861 4.719746 1.415998 5.184068 6.664467 6.678788 1.417510 6.093785 0.000000 5.355447 3.846746 4.703967 4.391259 5.516642 5.359333 2.462617 5.193341 4.593781 6.618214 6.329851 1.412948 2.819317 6.348335 5.689509 6.975291 6.462561 0.000000 4.620231 3.867027 4.587686 5.062601 5.849691 6.089306 2.460398 4.583010 5.564737 6.892492 7.349134 2.819451 1.410122 5.852568 6.917575 6.883909 7.697947 2.439845 0.000000 5.515940 4.372304 5.159472 5.265553 6.224142 6.282379 2.851719 5.342599 5.580027 7.280030 7.399164 2.451038 2.450786 6.540009 6.808764 7.409579 7.619194 1.412126 1.414663 0.000000 3.621721 2.948421 2.179157 4.322510 3.458912 4.537291 3.124090 1.094464 5.580369 3.954480 5.920774 4.248758 2.892674 2.184630 6.749890 3.453124 6.890458 4.987857 3.899794 4.850760 0.000000 3.516140 2.930536 4.316285 2.176939 4.532595 3.457254 3.194838 5.573671 1.095148 5.915586 3.955303 3.190854 4.296251 6.743184 2.188648 6.884990 3.455877 4.278264 5.151358 5.152250 5.826795 0.000000 5.792521 4.601865 3.460472 4.274552 2.184932 2.945827 5.766000 3.955509 5.405941 1.095527 3.162935 6.163101 6.738981 3.453492 5.517063 2.183755 4.571607 7.386811 7.873383 8.165916 5.049940 6.395628 0.000000 5.762067 4.600463 4.279545 3.459003 2.949123 2.185701 5.789298 5.408691 3.955857 3.164854 1.095560 5.873867 7.075832 5.518307 3.454745 4.573267 2.183855 7.190432 8.199781 8.257107 6.400881 5.050835 2.648357 0.000000 4.596557 2.737217 3.621588 2.597570 3.966356 3.439529 2.181696 4.600302 2.769190 5.153661 4.226729 1.094351 3.436197 5.651086 3.688350 5.883674 4.319090 2.172700 3.913741 3.438329 4.842792 2.862429 5.741443 5.111163 0.000000 2.825853 2.789870 3.364378 4.245460 4.756490 5.173864 2.177528 3.277505 5.010781 5.780307 6.537031 3.434382 1.094791 4.633598 6.405602 5.717765 7.053037 3.913642 2.172483 3.439958 2.533563 4.760902 6.816053 7.340824 4.343426 0.000000 5.581149 4.817406 3.421769 5.789813 3.912251 5.367066 5.323452 2.178958 7.186579 3.449097 6.504063 6.197353 5.342010 1.095382 8.067927 2.178090 7.773999 6.965302 6.218886 6.981485 2.513194 7.715692 4.351830 6.569213 6.524986 5.041768 0.000000 5.484902 4.807581 5.791900 3.422350 5.368389 3.913758 5.394097 7.187594 2.179155 6.504249 3.450300 5.108005 6.665626 8.068047 1.095341 7.774536 2.178803 6.181936 7.516285 7.314145 7.722779 2.519959 6.568004 4.352793 4.319914 7.140812 9.139412 0.000000 6.419425 5.420021 3.908736 5.771171 3.426239 4.785409 6.322824 3.449046 7.119303 2.178267 5.467258 6.950784 6.847269 2.177152 7.588841 1.095693 6.874930 7.954458 7.865423 8.376255 4.351578 7.934616 2.511997 5.131768 6.879421 6.725188 2.499897 8.680037 0.000000 6.349079 5.412748 5.774170 3.907154 4.787128 3.426744 6.372817 7.120482 3.448399 5.467855 2.178409 6.176184 7.748474 7.588844 2.177354 6.875521 1.095720 7.401487 8.753344 8.609394 7.940105 4.355185 5.130973 2.511959 5.250307 8.147354 8.679980 2.500046 7.559863 0.000000 6.316775 4.713087 5.534397 5.005928 6.171081 5.890612 3.450317 6.084594 5.037438 7.224247 6.687849 2.173285 3.915004 7.148383 5.942772 7.657396 6.701299 1.095714 3.435925 2.178759 5.963682 4.740400 7.893333 7.516761 2.493256 5.009296 7.780243 6.323572 8.593715 7.542794 0.000000 5.180073 4.743901 5.361405 6.030839 6.698736 7.043637 3.448225 5.142921 6.552046 7.672203 8.341981 3.915066 2.171299 6.356506 7.929513 7.514526 8.721893 3.435094 1.095676 2.180417 4.288333 6.091353 8.695368 9.176788 5.009382 2.494681 6.564760 8.515349 8.452829 9.787562 4.345441 0.000000 6.555884 5.467689 6.215334 6.331058 7.271686 7.336941 3.947324 6.311017 6.574490 8.281390 8.418141 3.444883 3.444046 7.450756 7.759308 8.353354 8.596423 2.181213 2.183226 1.095618 5.759136 6.092867 9.159528 9.265256 4.343381 4.344818 7.807316 8.195840 9.281343 9.556127 2.515260 2.516440 0.000000 0.3274870 0.2561277 0.2243906 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 223 223 223 223 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10585 NPrTT= 54072 LenC2= 9739 LenP2D= 32300. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 2.62D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 224 224 224 224 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -743.945708233579 -744.031116683593 -0.085408450015 -744.173891164981 -0.142774481387 -743.922096835753 0.251794329227 -744.175285972691 -0.253189136938 -744.204591995016 -0.029306022325 -744.204700039099 -0.000108044082 -744.204716701733 -0.000016662634 -744.204718840909 -0.000002139176 -744.204718942143 -0.000000101234 -744.204719003220 -0.000000061077 -744.204719004401 -0.000000001181 -744.204719004578 -0.000000000177 -744.204719004590 -0.000000000012 -744.204719004599 -0.000000000009 -744.204719005 15 7.322294269838e+02 -4.466209954344e+03 1.617732920792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=340950370. IVT= 175927 IEndB= 175927 NGot= 402653184 MDV= 67628877 LenX= 67628877 LenY= 67576907 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.03076753e-02 1.53452970e-02 -8.73067250e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001247505 0.000809656 0.024756290 0.008815683 -0.002067571 -0.012296416 0.008660240 -0.009637118 -0.002080515 0.005853701 0.012845015 -0.004281793 -0.011902987 -0.010929847 0.006119023 -0.013738852 0.009627499 0.006024279 0.001011094 -0.002261125 0.005043105 -0.005826373 0.006849612 0.001142643 -0.005584184 -0.007008177 0.001880047 0.008009103 0.005559938 -0.004216106 0.008862487 -0.004391619 -0.003730515 0.005529070 -0.005619695 -0.004915480 -0.001989865 0.007219560 0.003113081 -0.009215157 0.009699385 0.003974758 -0.007716949 -0.010701313 0.004586791 0.012646085 0.001971841 -0.006083592 0.012842829 -0.001363350 -0.006047280 -0.002082696 -0.004653431 -0.007925412 -0.005816747 0.006385159 0.004113460 -0.009720601 -0.000897453 -0.005013878 -0.003146671 0.001643856 0.001306899 -0.003032578 -0.001387333 0.001726690 0.004989142 -0.001123320 -0.002417068 0.004929141 0.001438841 -0.002443252 0.001841869 -0.001131981 0.000265589 0.001010611 -0.000718404 0.003050659 -0.000466833 0.004360967 0.000057855 0.000037419 -0.004343570 0.000377573 0.002383078 0.003457430 -0.001308682 0.002770609 -0.003234059 -0.000980679 -0.000780330 -0.002705785 -0.003574803 -0.003270611 0.002627641 0.001742855 -0.004653222 -0.000321249 -0.001966127 0.024756290 0.006175454 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -744.212712240485 -744.212723660598 -0.000011420113 -744.212723570150 0.000000090449 -744.212723730945 -0.000000160795 -744.212723747321 -0.000000016376 -744.212723751866 -0.000000004545 -744.212723752006 -0.000000000140 -744.212723752003 0.000000000004 -744.212723752 8 7.313818702694e+02 -4.431464205054e+03 1.600826607510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=340950370. IVT= 175927 IEndB= 175927 NGot= 402653184 MDV= 67628877 LenX= 67628877 LenY= 67576907 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.982978 -9.930857 -9.923932 -9.923335 -9.923063 -9.922446 -9.917017 -9.916059 -9.915476 -9.915250 -9.914895 -9.914685 -9.914352 -9.913529 -9.913259 -9.912834 -9.912611 -9.912524 -9.910947 -0.828252 -0.785462 -0.776830 -0.748469 -0.716441 -0.693897 -0.684716 -0.683372 -0.678608 -0.656842 -0.620054 -0.582860 -0.555804 -0.552544 -0.535929 -0.526465 -0.516584 -0.477280 -0.461401 -0.452943 -0.434106 -0.416005 -0.414986 -0.404468 -0.400252 -0.393527 -0.387294 -0.382368 -0.378758 -0.376944 -0.363573 -0.338066 -0.334804 -0.326710 -0.321384 -0.318101 -0.313209 -0.308474 -0.301067 -0.298333 -0.263003 -0.249267 -0.241862 -0.232789 -0.230815 -0.223024 -0.220139 -0.202891 -0.104753 -0.068695 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-0.23824 0.46389 0.44378 0.25181 1.11941 -0.47612 0.87498 -0.09986 -1.02625 0.46799 2.75723 1.05936 -0.38856 -0.88624 0.44951 -1.01425 -0.53031 0.41383 -0.29330 -0.33934 -0.52265 0.11525 0.47723 0.27467 -0.33372 0.05120 -0.88442 -0.15637 0.15074 -0.05236 0.03000 -0.23379 0.11724 -0.16915 -0.05945 -0.32207 0.26287 0.44311 1.70813 1.43211 1.61235 0.62371 -1.14561 -0.72218 0.07740 -0.56313 1.15462 1.84166 1.34003 -1.06504 1.37851 -0.05420 0.27818 0.00563 -0.26329 -2.07180 -0.06473 -0.05784 -0.08307 -0.00348 -0.05051 -0.00202 -0.07899 0.05932 0.00757 0.00296 0.00044 -0.02632 0.05288 -0.03167 -0.00822 -0.02938 -0.02431 -0.03603 0.01623 -0.00082 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.21702 0.76555 1.35290 1.35437 0.92378 0.54809 0.55693 0.22400 0.03321 0.04012 0.01599 1.17458 0.81359 0.71522 0.90719 0.91556 0.90146 0.67498 0.11703 0.23709 0.22075 1.17437 0.81366 0.75365 0.40843 0.88090 0.91227 0.79786 -0.10821 -0.10204 0.10442 1.17435 0.81368 0.75088 0.40826 0.88166 0.91662 0.80087 -0.09101 -0.08002 0.13233 1.17434 0.81371 0.75411 0.45869 0.89874 0.91116 0.80050 -0.07095 -0.05698 0.15029 1.17435 0.81371 0.75384 0.46764 0.90399 0.91068 0.79560 -0.08603 -0.07173 0.15342 1.17439 0.81387 0.75320 0.39833 0.87424 0.84369 0.86573 -0.18067 0.01936 -0.11427 1.17436 0.81396 0.75216 0.56860 0.92247 0.91730 0.77963 0.18384 0.02875 0.21865 1.17437 0.81396 0.75244 0.55898 0.91985 0.91969 0.77950 0.18722 0.05400 0.21735 1.17436 0.81402 0.74963 0.55419 0.91483 0.91523 0.79002 0.19314 0.06401 0.23111 1.17436 0.81401 0.74907 0.56254 0.91434 0.91686 0.78884 0.17899 0.06779 0.23461 1.17439 0.81398 0.75263 0.57336 0.92458 0.82759 0.85933 0.12100 0.21226 0.13534 1.17438 0.81400 0.75379 0.55301 0.90486 0.82084 0.88780 0.02726 0.22267 0.20709 1.17441 0.81413 0.75491 0.53393 0.88854 0.93659 0.77775 0.01539 0.14602 0.20961 1.17441 0.81415 0.75481 0.53240 0.88642 0.93912 0.77776 -0.00125 0.15552 0.21255 1.17443 0.81413 0.75626 0.53003 0.90061 0.92274 0.77518 0.08280 0.05109 0.22153 1.17443 0.81412 0.75625 0.53553 0.90461 0.92136 0.77183 0.09629 0.04135 0.21415 1.17441 0.81412 0.75533 0.52529 0.90292 0.82823 0.87458 -0.00606 0.18403 0.18311 1.17441 0.81412 0.75506 0.53087 0.91809 0.82604 0.86170 0.10417 0.18110 0.07864 1.17442 0.81415 0.75598 0.54119 0.92512 0.81748 0.85836 0.13332 0.13038 0.08948 0.51538 0.23304 0.51397 0.21847 0.51592 0.24045 0.51573 0.24108 0.51484 0.22919 0.51361 0.23359 0.51541 0.25485 0.51539 0.25302 0.51564 0.25522 0.51556 0.25530 0.51570 0.25526 0.51595 0.25418 0.51562 0.25318 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.031977 -0.677445 0.364691 0.292383 0.166393 0.184522 0.552135 -0.359734 -0.377357 -0.400550 -0.401425 -0.394471 -0.365705 -0.251284 -0.245879 -0.228795 -0.229914 -0.235951 -0.244214 -0.239885 0.251582 0.267558 0.243638 0.243194 0.255973 0.252796 0.229740 0.231593 0.229141 0.229141 0.229042 0.229873 0.231195 0.00000 2.20036833e-02 7.46794876e-03 -1.08490299e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0559 0.0190 -2.7575 2.7582 -107.9810 -110.1980 -132.5094 -2.4513 -3.3289 2.8763 8.9151 6.6981 -15.6133 -2.4513 -3.3289 2.8763 3.1230 3.4555 -86.8721 24.6865 10.0077 -57.5461 -7.7225 -3.2160 -27.8975 -15.0034 -3324.1615 -2292.4486 -1192.8781 -27.1002 -4.4368 23.9132 -30.6268 35.3421 17.8661 -994.3641 -806.5840 -668.7299 38.5689 -41.9253 33.9109 0 -744.2127238 9.44E-9 3.607E-5 6.6281922,4.9799073,-11.6080995,-1.8225118,-2.4749252,2.1384737 C01 [X(C19H13Br1)] 0.0220037 0.0074679 -1.084903 @ -0.000047660 -0.000004148 0.000002717 0.000088733 0.000056889 0.000036270 -0.000033284 0.000027194 -0.000005608 -0.000027328 -0.000045828 -0.000038023 0.000025742 -0.000002178 0.000008189 -0.000010146 0.000008097 0.000007921 0.000027650 -0.000051345 -0.000068244 -0.000024066 -0.000098498 -0.000003483 -0.000056926 0.000115968 -0.000010381 -0.000027969 -0.000078400 0.000023443 -0.000024222 0.000081826 0.000017650 -0.000031291 -0.000002676 0.000018917 0.000011142 0.000019798 -0.000009428 0.000083834 0.000024362 -0.000036864 0.000107547 -0.000021744 -0.000044850 -0.000059569 0.000071245 0.000018839 -0.000052008 -0.000078033 0.000029081 0.000010690 -0.000006658 0.000023279 0.000004960 -0.000000114 0.000028058 -0.000001994 0.000011077 -0.000024592 0.000012905 0.000035180 -0.000002046 0.000008992 -0.000029498 0.000002813 0.000014393 0.000020799 -0.000010774 0.000016181 -0.000015092 -0.000009790 0.000015676 -0.000018879 0.000009800 -0.000019135 -0.000015900 0.000026498 -0.000032797 -0.000003527 0.000019295 -0.000030821 0.000001856 0.000018109 0.000022521 -0.000020667 -0.000005052 0.000020781 0.000023411 -0.000006105 0.000007773 -0.000002204 -0.000011627 0.000003584 0.000008714 0.000000984 -0.000003888 -0.000011031 -0.000004998 308.1072999999998 AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,10,11,8,9,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:33BrCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10s14;s11s15;s12;s13;s18s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000231624 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C19H13Br)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.1072999999998 0 1 AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,10,11,8,9,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:33BrCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10s14;s11s15;s12;s13;s18s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8863.inp" -scrdir="/scratch/" chk=000231624-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231624 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 79 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000046 0.016193 0.005761 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.799969e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1355.0429912622 227 527 227 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.1072999999998 AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,10,11,8,9,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:33BrCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10s14;s11s15;s12;s13;s18s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.135687 0.000000 2.948443 1.528993 0.000000 2.919849 1.522057 2.387991 0.000000 3.805027 2.417957 1.427404 2.357255 0.000000 3.787486 2.415597 2.359761 1.425643 1.477241 0.000000 2.993553 1.523959 2.581304 2.611212 3.641698 3.657013 0.000000 3.628129 2.653079 1.404106 3.771701 2.462222 3.694154 3.239821 0.000000 3.552117 2.642747 3.772350 1.404985 3.693859 2.462854 3.300763 5.132286 0.000000 4.971505 3.755371 2.461598 3.739693 1.409222 2.626031 4.878451 2.860029 5.024611 0.000000 4.933085 3.751690 3.743321 2.459926 2.627856 1.409749 4.907706 5.026030 2.860316 3.326651 0.000000 4.246570 2.541746 3.496733 2.983747 4.218371 3.971469 1.421028 4.245297 3.323755 5.414855 4.984923 0.000000 3.275124 2.575304 3.339270 3.908564 4.646457 4.914631 1.419905 3.470717 4.577262 5.746932 6.231036 2.441348 0.000000 4.830050 3.901031 2.427590 4.751449 2.816924 4.273277 4.579715 1.417078 6.154754 2.461369 5.414543 5.431129 4.840451 0.000000 4.748283 3.891754 4.753646 2.427643 4.274605 2.818481 4.640721 6.155693 1.416684 5.414683 2.462773 4.476662 5.964321 6.990892 0.000000 5.387749 4.325458 2.813121 4.737933 2.431268 3.861261 5.250097 2.461370 6.109606 1.415797 4.719883 5.924725 5.815741 1.416791 6.679251 0.000000 5.322812 4.318089 4.740513 2.811508 3.862475 2.431718 5.297279 6.110389 2.460861 4.719746 1.415997 5.184068 6.664467 6.678788 1.417511 6.093785 0.000000 5.355446 3.846745 4.703967 4.391258 5.516642 5.359333 2.462618 5.193340 4.593781 6.618213 6.329851 1.412948 2.819317 6.348335 5.689509 6.975291 6.462560 0.000000 4.620231 3.867028 4.587686 5.062602 5.849691 6.089306 2.460399 4.583010 5.564737 6.892492 7.349134 2.819451 1.410122 5.852569 6.917575 6.883909 7.697948 2.439845 0.000000 5.515940 4.372304 5.159472 5.265552 6.224141 6.282379 2.851719 5.342599 5.580027 7.280030 7.399164 2.451037 2.450786 6.540008 6.808764 7.409578 7.619194 1.412126 1.414662 0.000000 3.621721 2.948421 2.179156 4.322509 3.458911 4.537290 3.124090 1.094464 5.580368 3.954479 5.920773 4.248757 2.892674 2.184630 6.749890 3.453124 6.890457 4.987857 3.899795 4.850759 0.000000 3.516140 2.930536 4.316284 2.176939 4.532594 3.457254 3.194838 5.573671 1.095148 5.915586 3.955303 3.190854 4.296251 6.743184 2.188649 6.884990 3.455877 4.278263 5.151358 5.152250 5.826794 0.000000 5.792521 4.601865 3.460471 4.274552 2.184932 2.945826 5.765999 3.955509 5.405941 1.095527 3.162935 6.163101 6.738981 3.453493 5.517063 2.183754 4.571606 7.386811 7.873383 8.165915 5.049939 6.395628 0.000000 5.762067 4.600464 4.279545 3.459004 2.949123 2.185701 5.789298 5.408691 3.955858 3.164854 1.095560 5.873867 7.075833 5.518308 3.454745 4.573267 2.183855 7.190432 8.199781 8.257107 6.400880 5.050835 2.648356 0.000000 4.596556 2.737217 3.621588 2.597570 3.966355 3.439529 2.181695 4.600302 2.769189 5.153661 4.226728 1.094352 3.436198 5.651087 3.688350 5.883674 4.319090 2.172700 3.913741 3.438329 4.842792 2.862429 5.741442 5.111163 0.000000 2.825853 2.789870 3.364379 4.245459 4.756489 5.173864 2.177529 3.277505 5.010781 5.780307 6.537031 3.434382 1.094791 4.633598 6.405603 5.717765 7.053037 3.913643 2.172484 3.439958 2.533563 4.760902 6.816053 7.340825 4.343426 0.000000 5.581149 4.817406 3.421769 5.789813 3.912251 5.367067 5.323451 2.178958 7.186579 3.449097 6.504063 6.197353 5.342011 1.095381 8.067927 2.178090 7.773999 6.965302 6.218886 6.981484 2.513194 7.715692 4.351830 6.569213 6.524986 5.041768 0.000000 5.484903 4.807581 5.791900 3.422351 5.368389 3.913759 5.394097 7.187594 2.179156 6.504250 3.450300 5.108005 6.665626 8.068048 1.095341 7.774536 2.178803 6.181935 7.516286 7.314146 7.722779 2.519960 6.568004 4.352793 4.319914 7.140812 9.139413 0.000000 6.419425 5.420021 3.908736 5.771171 3.426240 4.785409 6.322824 3.449046 7.119303 2.178267 5.467259 6.950785 6.847270 2.177152 7.588842 1.095693 6.874930 7.954458 7.865423 8.376254 4.351578 7.934616 2.511997 5.131768 6.879421 6.725188 2.499897 8.680038 0.000000 6.349080 5.412748 5.774170 3.907155 4.787128 3.426744 6.372818 7.120482 3.448400 5.467855 2.178410 6.176185 7.748474 7.588845 2.177355 6.875521 1.095720 7.401487 8.753344 8.609394 7.940105 4.355186 5.130973 2.511960 5.250307 8.147355 8.679981 2.500047 7.559863 0.000000 6.316775 4.713087 5.534397 5.005928 6.171080 5.890612 3.450318 6.084594 5.037438 7.224247 6.687849 2.173285 3.915004 7.148384 5.942772 7.657396 6.701299 1.095715 3.435926 2.178759 5.963682 4.740400 7.893333 7.516761 2.493256 5.009297 7.780243 6.323572 8.593715 7.542794 0.000000 5.180072 4.743901 5.361405 6.030839 6.698735 7.043637 3.448226 5.142921 6.552046 7.672203 8.341981 3.915066 2.171299 6.356506 7.929513 7.514526 8.721893 3.435095 1.095675 2.180418 4.288332 6.091353 8.695368 9.176788 5.009382 2.494681 6.564760 8.515349 8.452829 9.787562 4.345442 0.000000 6.555884 5.467689 6.215335 6.331058 7.271685 7.336941 3.947325 6.311018 6.574490 8.281390 8.418141 3.444883 3.444046 7.450757 7.759308 8.353354 8.596423 2.181213 2.183226 1.095618 5.759136 6.092867 9.159528 9.265256 4.343381 4.344818 7.807316 8.195840 9.281344 9.556127 2.515260 2.516440 0.000000 C19H13Br C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.1072999999998 AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,10,11,8,9,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:33BrCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10s14;s11s15;s12;s13;s18s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3274870 0.2561277 0.2243906 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10585 NPrTT= 54072 LenC2= 9739 LenP2D= 32300. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 2.62D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 223 223 223 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -743.975242929238 -744.038253907617 -0.063010978380 -744.163652240679 -0.125398333062 -743.726173780607 0.437478460072 -744.161071093046 -0.434897312439 -744.212459064729 -0.051387971683 -744.212662477114 -0.000203412385 -744.212723412358 -0.000060935244 -744.212729840612 -0.000006428254 -744.212731916745 -0.000002076134 -744.212732012128 -0.000000095383 -744.212732016940 -0.000000004812 -744.212732018305 -0.000000001364 -744.212732018347 -0.000000000043 -744.212732018328 0.000000000019 -744.212732018 15 7.313817170181e+02 -4.431463748741e+03 1.600826308442e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=340950742. IVT= 176299 IEndB= 176299 NGot= 402653184 MDV= 67628505 LenX= 67628505 LenY= 67576535 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652623 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=340784441. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 101 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 6.55D+02 1.60D+01. AX will form 101 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.01D+02 1.80D+00. 99 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 5.40D-01 8.56D-02. 99 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.74D-04 1.13D-03. 78 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 8.23D-08 2.95D-05. 13 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.64D-11 3.54D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 5.17D-15 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 492 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.621 -10.454 251.503 -14.908 5.195 168.633 485.379 -32.930 509.623 -63.249 22.476 340.758 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3549.500S 2017-12-21T07:37:51.000+01:00 -9.98298 -9.93086 -9.92394 -9.92334 -9.92307 -9.92245 -9.91702 -9.91606 -9.91548 -9.91526 -9.91490 -9.91469 -9.91436 -9.91353 -9.91326 -9.91284 -9.91261 -9.91253 -9.91095 -0.82825 -0.78546 -0.77683 -0.74847 -0.71644 -0.69390 -0.68472 -0.68337 -0.67861 -0.65685 -0.62006 -0.58286 -0.55580 -0.55255 -0.53593 -0.52647 -0.51659 -0.47728 -0.46140 -0.45295 -0.43411 -0.41601 -0.41499 -0.40447 -0.40025 -0.39353 -0.38730 -0.38237 -0.37876 -0.37695 -0.36357 -0.33807 -0.33481 -0.32671 -0.32139 -0.31810 -0.31321 -0.30848 -0.30107 -0.29833 -0.26301 -0.24927 -0.24186 -0.23279 -0.23081 -0.22302 -0.22014 -0.20289 -0.10475 -0.06870 -0.04836 -0.04237 -0.03567 -0.01477 -0.00724 0.04941 0.05587 0.05629 0.07899 0.08645 0.09413 0.09623 0.10636 0.11336 0.12190 0.12470 0.12939 0.13115 0.13443 0.13744 0.14171 0.15163 0.16121 0.17159 0.17931 0.18589 0.19302 0.20296 0.20548 0.21192 0.22371 0.22567 0.23479 0.24282 0.25280 0.25720 0.26456 0.27068 0.27575 0.27981 0.28749 0.29679 0.30117 0.30456 0.31025 0.32068 0.32699 0.33188 0.33792 0.34603 0.35000 0.35560 0.35589 0.35938 0.36305 0.36916 0.37168 0.37512 0.38085 0.38517 0.38967 0.39149 0.39963 0.40578 0.40737 0.41042 0.41586 0.42362 0.42815 0.43294 0.43305 0.44672 0.45284 0.45806 0.47326 0.47560 0.47843 0.49633 0.49945 0.50851 0.51818 0.52386 0.53990 0.54501 0.56127 0.56495 0.58739 0.59311 0.60052 0.60384 0.61212 0.62361 0.62575 0.63872 0.64325 0.65339 0.67968 0.69013 0.69471 0.71259 0.72254 0.75883 0.78803 0.81479 0.82044 0.85199 0.87125 0.88528 0.91256 0.92068 0.93623 0.94379 0.94468 0.96283 0.97821 0.99369 0.99722 1.00298 1.01560 1.05913 1.09265 1.11532 1.15064 1.15457 1.16960 1.17211 1.19649 1.23485 1.24605 1.26162 1.26942 1.27230 1.31615 1.34934 1.36565 1.45695 1.48159 1.50780 6.89586 22.25855 22.38031 22.44334 22.51357 22.55093 22.56797 22.57534 22.58732 22.61846 22.64185 22.66740 22.67809 22.68088 22.70887 22.73129 22.73268 22.77184 22.79338 22.80929 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.031984 -0.677275 0.364557 0.292418 0.166397 0.184350 0.551863 -0.359687 -0.377284 -0.400549 -0.401393 -0.394318 -0.365717 -0.251276 -0.245872 -0.228773 -0.229885 -0.235922 -0.244237 -0.239850 0.251604 0.267544 0.243632 0.243187 0.255984 0.252781 0.229743 0.231592 0.229135 0.229136 0.229026 0.229883 0.231187 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br C C C C C C C C C C C C C C C C C C C -0.031984 -0.677275 0.364557 0.292418 0.166397 0.184350 0.551863 -0.108083 -0.109740 -0.156916 -0.158206 -0.138334 -0.112935 -0.021533 -0.014279 0.000362 -0.000749 -0.006896 -0.014354 -0.008663 0.00000 6.51198691e-02 -8.86069610e-04 -1.08309898e+00 2.54621232e+02 -1.04537221e+01 2.51503379e+02 -1.49080871e+01 5.19453355e+00 1.68633408e+02 -5.8180 0.0004 0.0005 0.0006 5.8330 8.2679 43.6549 50.9253 59.7394 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.6400 50.9177 59.7372 91.6568 101.2913 121.8428 153.8964 186.9669 225.7336 233.8408 265.6077 297.4122 308.1435 403.3876 412.6184 421.1569 459.5695 471.0850 492.3755 509.4287 566.1261 612.5303 614.4892 621.5359 626.6423 654.3593 704.9034 712.3380 744.4523 753.5038 755.9418 766.8207 792.8438 806.8613 858.0340 880.4258 881.5595 886.7311 914.9562 938.5301 952.6291 956.9647 984.7364 988.0879 989.9305 990.5103 996.2635 999.7688 1022.9508 1030.4630 1033.1755 1087.5149 1091.1589 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